Quinagolide

C₂₀H₃₃N₃O₃S — CID 3086401

About Quinagolide

Quinagolide (PubChem CID 3086401) has the molecular formula C₂₀H₃₃N₃O₃S and a molecular weight of 395.57 g/mol. Its IUPAC name is (3S,4aS,10aR)-3-(diethylsulfamoylamino)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline.

Molecular Properties

• Compound Name: Quinagolide
• PubChem CID: 3086401
• Molecular Formula: C₂₀H₃₃N₃O₃S
• Molecular Weight: 395.57 g/mol
• Exact Mass: 395.22
• IUPAC Name: (3S,4aS,10aR)-3-(diethylsulfamoylamino)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline
• SMILES: CCCN1C[C@@H](NS(=O)(=O)N(CC)CC)C[C@@H]2Cc3c(O)cccc3C[C@H]21
• InChI: InChI=1S/C20H33N3O3S/c1-4-10-22-14-17(21-27(25,26)23(5-2)6-3)11-16-12-18-15(13-19(16)22)8-7-9-20(18)24/h7-9,16-17,19,21,24H,4-6,10-14H2,1-3H3/t16-,17+,19-/m1/s1
• InChIKey: GDFGTRDCCWFXTG-ZIFCJYIRSA-N
• XLogP: 2.14
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.57
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of Quinagolide?

The IUPAC name of Quinagolide (CID 3086401) is (3S,4aS,10aR)-3-(diethylsulfamoylamino)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline.

What is the SMILES notation for Quinagolide?

The canonical SMILES for Quinagolide is CCCN1C[C@@H](NS(=O)(=O)N(CC)CC)C[C@@H]2Cc3c(O)cccc3C[C@H]21.

What is the InChIKey of Quinagolide?

The InChIKey is GDFGTRDCCWFXTG-ZIFCJYIRSA-N. The full InChI is InChI=1S/C20H33N3O3S/c1-4-10-22-14-17(21-27(25,26)23(5-2)6-3)11-16-12-18-15(13-19(16)22)8-7-9-20(18)24/h7-9,16-17,19,21,24H,4-6,10-14H2,1-3H3/t16-,17+,19-/m1/s1.

What are the key properties of Quinagolide?

Quinagolide has a molecular weight of 395.57 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Quinagolide is sourced from PubChem (CID 3086401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3086401 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2339 — approved-drug record (CC BY-SA 4.0)

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